NP-MRD: Showing NP-Card for 23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate (NP0172590)

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Record Information

Version

2.0

Created at

2022-09-03 09:33:05 UTC

Updated at

2022-09-03 09:33:05 UTC

NP-MRD ID

NP0172590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate

Description

23-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]Nonacosan-12-yl acetate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate is found in Schisandra lancifolia. 23-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]Nonacosan-12-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504162D          

 43 50  0  0  0  0            999 V2000
    3.3949   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    3.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3015   -0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5 12  1  0  0  0  0
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 21 22  2  0  0  0  0
  7 23  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

 81 88  0  0  0  0  0  0  0  0999 V2000
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    1.2175    3.8315   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241504162D          

 43 50  0  0  0  0            999 V2000
    3.3949   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    3.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    1.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -2.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0172590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC34OC5(CCC6(C)C3C(C2OC1=O)C(C)(O)C6=O)CC12OC(=O)CC1OC(C)(C)C2CC(OC(C)=O)C5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O12/c1-12-20-21(39-24(12)35)19-22-27(5,25(36)28(19,6)37)7-8-29-11-30-15(26(3,4)40-16(30)10-17(33)41-30)9-14(38-13(2)32)18(29)23(34)31(22,42-20)43-29/h12,14-16,18-22,37H,7-11H2,1-6H3

> <INCHI_KEY>
SYMPSDKBDPLJMW-UHFFFAOYSA-N

> <FORMULA>
C31H38O12

> <MOLECULAR_WEIGHT>
602.633

> <EXACT_MASS>
602.236326664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.776306827223806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.6199568383333345

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.187940006561973

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904036290294357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.704772096229724

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
140.44949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.337  -1.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.218  -0.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.906   0.475   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.410   0.075   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.146   1.057   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.679   1.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.693   1.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.849   2.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.146   4.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.755   3.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.133   5.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.615   2.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.143   3.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.267   1.972   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.802   2.091   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.390   0.668   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.887   0.307   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.244   4.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.763   4.361   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.650   6.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.796   5.173   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.422   6.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.315   1.051   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.660   0.096   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.882   1.724   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.332   2.258   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.782   3.731   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.232   1.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.264  -0.213   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.662  -1.715   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.352  -2.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.206  -3.541   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.270  -3.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.220  -1.463   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.955  -2.353   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.513  -1.883   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.574  -2.974   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.172  -4.460   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.259  -5.551   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.316  -4.856   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.034  -0.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.566  -0.454   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.429  -1.729   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   23   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   21                                             
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   10   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25   29   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36    7   42                                                  
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Value	Source
23-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1,.0,.0,.0,.0,.0,]nonacosan-12-yl acetic acid	Generator
23-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₂

Average Mass

602.6330 Da

Monoisotopic Mass

602.23633 Da

IUPAC Name

23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate

Traditional Name

23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C2OC34OC5(CCC6(C)C3C(C2OC1=O)C(C)(O)C6=O)CC12OC(=O)CC1OC(C)(C)C2CC(OC(C)=O)C5C4=O

InChI Identifier

InChI=1S/C31H38O12/c1-12-20-21(39-24(12)35)19-22-27(5,25(36)28(19,6)37)7-8-29-11-30-15(26(3,4)40-16(30)10-17(33)41-30)9-14(38-13(2)32)18(29)23(34)31(22,42-20)43-29/h12,14-16,18-22,37H,7-11H2,1-6H3

InChI Key

SYMPSDKBDPLJMW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schisandra lancifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Furopyran
Tricarboxylic acid or derivatives
Furofuran
Ketal
Oxepane
Acyloin
3-furanone
Gamma butyrolactone
Oxane
Pyran
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Ketone
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.72	ALOGPS
logP	1.62	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.45 m³·mol⁻¹	ChemAxon
Polarizability	60.78 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75298263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate (NP0172590)

MOL for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

3D MOL for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

3D SDF for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

3D-SDF for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

PDB for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

3D PDB for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

SMILES for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

INCHI for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

Structure for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)

3D Structure for NP0172590 (23-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosan-12-yl acetate)